KEGG   COMPOUND: C15182
Entry
C15182                      Compound                               
Name
Temsirolimus;
CCI 779;
42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin
Formula
C56H87NO16
Exact mass
1029.6025
Mol weight
1030.2871
Structure
Remark
Same as: D06068
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EG Mammalian target of rapamycin (mTOR) kinase inhibitors
     L01EG01 Temsirolimus
      D06068  Temsirolimus (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Temsirolimus
    D06068  Temsirolimus (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06068  Temsirolimus (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01597  mTOR inhibitor
   D06068  Temsirolimus
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D06068  Temsirolimus
Drug classes [BR:br08332]
 Antineoplastic
  DG01597  mTOR inhibitor
   D06068  Temsirolimus
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   Other
    MTOR
     D06068  Temsirolimus (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D06068
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D06068
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D06068
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D06068
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06068
Other DBs
CAS: 162635-04-3
PubChem: 17396179
ChEBI: 79699
PDB-CCD: A4I[PDBj]
NIKKAJI: J1.737.432J
KCF data

ATOM        73
            1   N1y N    27.4366  -22.9596
            2   C1y C    28.6197  -22.2637
            3   C5a C    27.4366  -24.3515
            4   C1x C    26.1839  -22.2637
            5   C7a C    29.8028  -22.9596
            6   C1x C    28.6197  -20.8718
            7   C5a C    26.1839  -25.0475
            8   O5a O    28.6197  -25.0475
            9   C1x C    26.1839  -20.8718
            10  O7a O    30.9859  -22.2637
            11  O6a O    29.8028  -24.0731
            12  C1x C    27.4366  -20.1062
            13  C1z C    26.1839  -26.4393
            14  O5a O    25.0008  -24.2820
            15  C1c C    32.2386  -22.9596
            16  O2x O    27.3669  -27.1352
            17  C1y C    24.9311  -27.1352
            18  O1a O    25.9054  -27.8312
            19  C1c C    33.4218  -22.2637
            20  C1b C    32.2386  -24.3515
            21  C1y C    27.3669  -28.5272
            22  C1x C    24.9311  -28.4576
            23  C1a C    23.7480  -26.3697
            24  C1b C    34.6744  -22.9596
            25  C1a C    33.4218  -20.8718
            26  C5a C    33.4218  -25.0475
            27  C1b C    28.5500  -29.2231
            28  C1x C    26.1839  -29.2231
            29  C1y C    35.8576  -22.2637
            30  C1c C    33.4218  -26.4393
            31  O5a O    34.6744  -24.2820
            32  C1c C    28.5500  -30.6151
            33  C1x C    37.0407  -22.9596
            34  C1x C    35.8576  -20.8718
            35  C2b C    34.6744  -27.1352
            36  C1a C    32.2386  -27.1352
            37  C2c C    29.7331  -31.3110
            38  O2a O    27.3669  -31.3110
            39  C1y C    38.2238  -22.2637
            40  C1x C    37.0407  -20.1757
            41  C2c C    34.6744  -28.4576
            42  C2b C    29.7331  -32.7030
            43  C1a C    30.9859  -30.6151
            44  C1a C    27.3669  -32.7030
            45  C1y C    38.2238  -20.8718
            46  O2a O    39.4765  -22.9596
            47  C1c C    35.8576  -29.1535
            48  C1a C    33.4218  -29.1535
            49  C2b C    30.9163  -33.3989
            50  O7a O    39.4765  -20.1062
            51  C1c C    35.8576  -30.5454
            52  O1a O    37.0407  -28.4576
            53  C2b C    30.9163  -34.7907
            54  C5a C    37.0407  -31.2414
            55  O2a O    34.6049  -31.2414
            56  C2b C    32.1691  -35.4867
            57  C1c C    37.0407  -32.6333
            58  O5a O    38.2238  -30.5454
            59  C1a C    34.6049  -32.6333
            60  C2b C    33.3521  -34.7907
            61  C1b C    35.8576  -33.3292
            62  C1a C    38.2238  -33.3292
            63  C1c C    34.7441  -34.7907
            64  C1a C    35.0921  -36.1131
            65  C7a C    40.7187  -20.7827
            66  C1d C    41.9190  -20.0489
            67  C1a C    39.4765  -24.3524
            68  O6a O    40.7536  -22.2013
            69  C1b C    43.1523  -20.7202
            70  C1b C    41.9538  -18.6506
            71  C1a C    43.1221  -19.0347
            72  O1a O    44.3083  -20.0135
            73  O1a O    43.0593  -17.9317
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 1 #Down
            62   60  63 1
            63   63  64 1 #Down
            64    9  12 1
            65   22  28 1
            66   40  45 1
            67   61  63 1
            68   50  65 1
            69   65  66 1
            70   46  67 1
            71   65  68 2
            72   66  69 1
            73   66  70 1
            74   66  71 1
            75   69  72 1
            76   70  73 1

» Japanese version

  All links  
Drug (1)   
   KEGG DRUG (1)   
Chemical substance (5)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (6)   

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